NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  2     S  4.4954 8.3344 117.1000 57.9347 63.5509 172.8781
  3     R  4.5147 8.3151 125.9401 53.4458 32.9090 172.5110
  4     K  4.5605 8.6724 123.5920 54.4484 36.9594 174.4513
  5     E  4.5060 8.2320 121.6929 54.4156 31.5634 174.8333
  6     Y  4.5822 8.0008 122.0660 56.2916 41.3049 174.3031
  7     Y  4.6984 8.6194 121.3677 56.2329 40.2684 175.6384
  8     A  4.3318 8.4681 125.1173 52.4896 19.4686 175.8264

  NUM RES  H    HA   HB   HB2  HB3  HD1  HD2  HD21 HD22 HD3  HE   HE1  HE2  HE21 HE22 HE3  HG   HG1  HG12 HG13 HG2  HG3  HZ   
  2     S  8.33 4.50 0.00 3.65 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  3     R  8.32 4.51 0.00 1.78 1.77 0.00 3.14 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.71 0.00 
  4     K  8.67 4.56 0.00 1.74 1.15 0.00 1.57 0.00 0.00 1.53 0.00 0.00 2.68 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.30 1.30 7.81 
  5     E  8.23 4.51 0.00 1.75 1.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.47 0.00 
  6     Y  8.00 4.58 0.00 2.82 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  7     Y  8.62 4.70 0.00 2.99 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  8     A  8.47 4.33 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00